Disordering and grain boundaries of (Ni,Fe)Cr2O4 spinels from atomistic calculations - CEA - Commissariat à l’énergie atomique et aux énergies alternatives Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2013

Disordering and grain boundaries of (Ni,Fe)Cr2O4 spinels from atomistic calculations

Résumé

A novel empirical potential has been developed to evaluate the thermodynamic stability of Ni1−xFexCr2O4 spinels. The simulations confirm the hypothesis that the NiCr2O4–FeCr2O4 pseudo-binary has normal structure spinel up to 1000 K and stabilizes as a solid solution. However, the disordering energy (normal to inverse spinel) is found higher for FeCr2O4 than for NiCr2O4 spinel. The formation energies of tilt, twist, and random grain boundaries have been calculated in pure NiCr2O4 and FeCr2O4. The same behavior has been found for both spinels. Detail analysis of the grain boundaries structure shows that the cation coordination number is a key parameter for the stability of the grain boundaries. With this criterion, we evidenced that the structural and energetic differences are caused only by nickel and iron cations.

Domaines

Matériaux
Fichier non déposé

Dates et versions

cea-04502102 , version 1 (13-03-2024)

Licence

Paternité

Identifiants

Citer

Alain Chartier, Bogdan Golovchuk, Stéphane Gossé, Laurent van Brutzel. Disordering and grain boundaries of (Ni,Fe)Cr2O4 spinels from atomistic calculations. Journal of Chemical Physics, 2013, 139 (13), ⟨10.1063/1.4822262⟩. ⟨cea-04502102⟩

Collections

CEA DEN ISAS
5 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More